(1,3-dimethyl-2-oxocyclohex-3-en-1-yl)methyl acetate

C11H16O3 — CID 14015465

IUPAC(1,3-dimethyl-2-oxocyclohex-3-en-1-yl)methyl acetate
SMILESCC(=O)OCC1(C)CCC=C(C)C1=O
InChIInChI=1S/C11H16O3/c1-8-5-4-6-11(3,10(8)13)7-14-9(2)12/h5H,4,6-7H2,1-3H3
InChIKeyAZXSAUQCVZBWRO-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.87
Rot. Bonds2

About (1,3-dimethyl-2-oxocyclohex-3-en-1-yl)methyl acetate

(1,3-dimethyl-2-oxocyclohex-3-en-1-yl)methyl acetate (PubChem CID 14015465) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (1,3-dimethyl-2-oxocyclohex-3-en-1-yl)methyl acetate.

Molecular Properties

Compound Name(1,3-dimethyl-2-oxocyclohex-3-en-1-yl)methyl acetate
PubChem CID14015465
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(1,3-dimethyl-2-oxocyclohex-3-en-1-yl)methyl acetate
SMILESCC(=O)OCC1(C)CCC=C(C)C1=O
InChIInChI=1S/C11H16O3/c1-8-5-4-6-11(3,10(8)13)7-14-9(2)12/h5H,4,6-7H2,1-3H3
InChIKeyAZXSAUQCVZBWRO-UHFFFAOYSA-N
XLogP1.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1,3-dimethyl-2-oxocyclohex-3-en-1-yl)methyl acetate?
The IUPAC name of (1,3-dimethyl-2-oxocyclohex-3-en-1-yl)methyl acetate (CID 14015465) is (1,3-dimethyl-2-oxocyclohex-3-en-1-yl)methyl acetate.
What is the SMILES notation for (1,3-dimethyl-2-oxocyclohex-3-en-1-yl)methyl acetate?
The canonical SMILES for (1,3-dimethyl-2-oxocyclohex-3-en-1-yl)methyl acetate is CC(=O)OCC1(C)CCC=C(C)C1=O.
What is the InChIKey of (1,3-dimethyl-2-oxocyclohex-3-en-1-yl)methyl acetate?
The InChIKey is AZXSAUQCVZBWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-8-5-4-6-11(3,10(8)13)7-14-9(2)12/h5H,4,6-7H2,1-3H3.
What are the key properties of (1,3-dimethyl-2-oxocyclohex-3-en-1-yl)methyl acetate?
(1,3-dimethyl-2-oxocyclohex-3-en-1-yl)methyl acetate has a molecular weight of 196.25 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dimethyl-2-oxocyclohex-3-en-1-yl)methyl acetate is sourced from PubChem (CID 14015465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).